(3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene

C18H29FO3S — CID 142019797

IUPAC(3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene
SMILESCCS(=O)(=O)/C(F)=C\C[C@@H](C)C1=CC[C@H]2[C@@H](OC)CCC[C@]12C
InChIInChI=1S/C18H29FO3S/c1-5-23(20,21)17(19)11-8-13(2)14-9-10-15-16(22-4)7-6-12-18(14,15)3/h9,11,13,15-16H,5-8,10,12H2,1-4H3/b17-11-/t13-,15+,16+,18-/m1/s1
InChIKeyHPWWPZOQMKLPSK-WBVYUHCWSA-N
MW344.49 g/mol
LogP4.41
Rot. Bonds6

About (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene

(3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene (PubChem CID 142019797) has the molecular formula C18H29FO3S and a molecular weight of 344.49 g/mol. Its IUPAC name is (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene.

Molecular Properties

Compound Name(3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene
PubChem CID142019797
Molecular FormulaC18H29FO3S
Molecular Weight344.49 g/mol
Exact Mass344.18
IUPAC Name(3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene
SMILESCCS(=O)(=O)/C(F)=C\C[C@@H](C)C1=CC[C@H]2[C@@H](OC)CCC[C@]12C
InChIInChI=1S/C18H29FO3S/c1-5-23(20,21)17(19)11-8-13(2)14-9-10-15-16(22-4)7-6-12-18(14,15)3/h9,11,13,15-16H,5-8,10,12H2,1-4H3/b17-11-/t13-,15+,16+,18-/m1/s1
InChIKeyHPWWPZOQMKLPSK-WBVYUHCWSA-N
XLogP4.41
TPSA43.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.49
LogP ≤ 54.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Analyze (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene with MolForge

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Related Compounds

(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10666126
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10785929
(3aR,7aS)-1-[(2R)-4-tert-butylsulfonyl-4,4-difluorobutan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 59886640
(7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 89641004
(4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5,5-difluoropentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 89643161
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 91111644
[(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10600533
[(3aR,4S,7aS)-1-[(Z,2R)-5-tert-butylsulfonyl-5-fluoropent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10600534
(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10593436
[(3aR,4S,7aS)-1-[(2R)-5-tert-butylsulfonylpentan-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-yl]oxy-triethylsilane
CID 10718648
(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylpent-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 10807122
(3aR,4S,7aS)-1-[(E,2R)-5-tert-butylsulfonylhex-4-en-2-yl]-7a-methyl-3,3a,4,5,6,7-hexahydroinden-4-ol
CID 68030485

Frequently Asked Questions

What is the IUPAC name of (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene?
The IUPAC name of (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene (CID 142019797) is (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene.
What is the SMILES notation for (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene?
The canonical SMILES for (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene is CCS(=O)(=O)/C(F)=C\C[C@@H](C)C1=CC[C@H]2[C@@H](OC)CCC[C@]12C.
What is the InChIKey of (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene?
The InChIKey is HPWWPZOQMKLPSK-WBVYUHCWSA-N. The full InChI is InChI=1S/C18H29FO3S/c1-5-23(20,21)17(19)11-8-13(2)14-9-10-15-16(22-4)7-6-12-18(14,15)3/h9,11,13,15-16H,5-8,10,12H2,1-4H3/b17-11-/t13-,15+,16+,18-/m1/s1.
What are the key properties of (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene?
(3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene has a molecular weight of 344.49 g/mol, XLogP of 4.41, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,7S,7aR)-3-[(Z,2R)-5-ethylsulfonyl-5-fluoropent-4-en-2-yl]-7-methoxy-3a-methyl-1,4,5,6,7,7a-hexahydroindene is sourced from PubChem (CID 142019797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).